5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole

C19H27N5O4S — CID 118035089

IUPAC5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
SMILESCn1nccc1N(S(=O)O)C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1
InChIInChI=1S/C19H27N5O4S/c1-23-14(2-5-21-23)24(29(27)28)19(3-4-19)17(26)22-15-12-6-11-7-13(15)10-18(8-11,9-12)16(20)25/h2,5,11-13,15H,3-4,6-10H2,1H3,(H2,20,25)(H,22,26)(H,27,28)
InChIKeyRUNGUPSXUXQDTJ-UHFFFAOYSA-N
MW421.52 g/mol
LogP0.69
Rot. Bonds6

About 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole

5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole (PubChem CID 118035089) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole.

Molecular Properties

Compound Name5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
PubChem CID118035089
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Name5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
SMILESCn1nccc1N(S(=O)O)C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1
InChIInChI=1S/C19H27N5O4S/c1-23-14(2-5-21-23)24(29(27)28)19(3-4-19)17(26)22-15-12-6-11-7-13(15)10-18(8-11,9-12)16(20)25/h2,5,11-13,15H,3-4,6-10H2,1H3,(H2,20,25)(H,22,26)(H,27,28)
InChIKeyRUNGUPSXUXQDTJ-UHFFFAOYSA-N
XLogP0.69
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
CID 71247747
7-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylindole
CID 118035245
4-[[1-[(2-methylpyrazol-3-yl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035085
4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
CID 71247838
1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
CID 71247556
1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
CID 71247841
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
CID 71247935
4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543048
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224
N-(5-carbamoyl-2-adamantyl)-5-(4-methylphenyl)furan-2-carboxamide
CID 71089626
N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 11855444

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole?
The IUPAC name of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole (CID 118035089) is 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole.
What is the SMILES notation for 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole?
The canonical SMILES for 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole is Cn1nccc1N(S(=O)O)C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1.
What is the InChIKey of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole?
The InChIKey is RUNGUPSXUXQDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-23-14(2-5-21-23)24(29(27)28)19(3-4-19)17(26)22-15-12-6-11-7-13(15)10-18(8-11,9-12)16(20)25/h2,5,11-13,15H,3-4,6-10H2,1H3,(H2,20,25)(H,22,26)(H,27,28).
What are the key properties of 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole?
5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole has a molecular weight of 421.52 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole is sourced from PubChem (CID 118035089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).