C173H192N38O14 — CID 157112121
3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157112121) has the molecular formula C173H192N38O14 and a molecular weight of 3027.69 g/mol. Its IUPAC name is 3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
| Compound Name | 3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide |
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| PubChem CID | 157112121 |
| Molecular Formula | C173H192N38O14 |
| Molecular Weight | 3027.69 g/mol |
| Exact Mass | 3025.55 |
| IUPAC Name | 3-(cyclopropanecarbonylamino)-1-[1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[1-[[4-[3-(hydroxymethyl)phenyl]phenyl]methyl]-4-(isocyanomethyl)piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-3-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[(4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide |
| SMILES | [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccc(CC)cc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(CC)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(CO)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccc(COC)c3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3cccnc3)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(-c3ccncc3)cc2)CC1 |
| InChI | InChI=1S/C30H34N6O3.2C30H34N6O2.C29H32N6O3.2C27H29N7O2/c1-32-20-30(36-18-26(27(31)37)28(34-36)33-29(38)24-10-11-24)12-14-35(15-13-30)17-21-6-8-23(9-7-21)25-5-3-4-22(16-25)19-39-2;1-3-21-4-8-23(9-5-21)24-10-6-22(7-11-24)18-35-16-14-30(15-17-35,20-32-2)36-19-26(27(31)37)28(34-36)33-29(38)25-12-13-25;1-3-21-5-4-6-25(17-21)23-9-7-22(8-10-23)18-35-15-13-30(14-16-35,20-32-2)36-19-26(27(31)37)28(34-36)33-29(38)24-11-12-24;1-31-19-29(35-17-25(26(30)37)27(33-35)32-28(38)23-9-10-23)11-13-34(14-12-29)16-20-5-7-22(8-6-20)24-4-2-3-21(15-24)18-36;1-29-18-27(34-17-23(24(28)35)25(32-34)31-26(36)22-6-7-22)10-14-33(15-11-27)16-19-2-4-20(5-3-19)21-8-12-30-13-9-21;1-29-18-27(34-17-23(24(28)35)25(32-34)31-26(36)21-8-9-21)10-13-33(14-11-27)16-19-4-6-20(7-5-19)22-3-2-12-30-15-22/h3-9,16,18,24H,10-15,17,19-20H2,2H3,(H2,31,37)(H,33,34,38);4-11,19,25H,3,12-18,20H2,1H3,(H2,31,37)(H,33,34,38);4-10,17,19,24H,3,11-16,18,20H2,1H3,(H2,31,37)(H,33,34,38);2-8,15,17,23,36H,9-14,16,18-19H2,(H2,30,37)(H,32,33,38);2-5,8-9,12-13,17,22H,6-7,10-11,14-16,18H2,(H2,28,35)(H,31,32,36);2-7,12,15,17,21H,8-11,13-14,16,18H2,(H2,28,35)(H,31,32,36) |
| InChIKey | AGZAWIOMANVTPZ-UHFFFAOYSA-N |
| XLogP | 23.00 |
| TPSA | 640.90 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 225 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3027.69 |
| LogP ≤ 5 | 23.00 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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