1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide

C25H29N5O5 — CID 68567235

IUPAC1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide
SMILESCOc1cccc(CN(CCCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2(C(N)=O)CC2)c1
InChIInChI=1S/C25H29N5O5/c1-34-20-5-2-4-17(12-20)16-30(10-3-11-31)24(33)29-21-7-6-18(19-14-27-28-15-19)13-22(21)35-25(8-9-25)23(26)32/h2,4-7,12-15,31H,3,8-11,16H2,1H3,(H2,26,32)(H,27,28)(H,29,33)
InChIKeyPGDLKHLFPJPGMJ-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.90
Rot. Bonds11

About 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide

1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide (PubChem CID 68567235) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide
PubChem CID68567235
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide
SMILESCOc1cccc(CN(CCCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2(C(N)=O)CC2)c1
InChIInChI=1S/C25H29N5O5/c1-34-20-5-2-4-17(12-20)16-30(10-3-11-31)24(33)29-21-7-6-18(19-14-27-28-15-19)13-22(21)35-25(8-9-25)23(26)32/h2,4-7,12-15,31H,3,8-11,16H2,1H3,(H2,26,32)(H,27,28)(H,29,33)
InChIKeyPGDLKHLFPJPGMJ-UHFFFAOYSA-N
XLogP2.90
TPSA142.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68564066
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68562449
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077176
1-[(3-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]urea
CID 68565530
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1-(3-pyrrolidin-1-ylpropyl)urea
CID 68563892
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
1-[(3-methoxyphenyl)methyl]-1-(3-piperidin-1-ylpropyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077542

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide (CID 68567235) is 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide is COc1cccc(CN(CCCO)C(=O)Nc2ccc(-c3cn[nH]c3)cc2OC2(C(N)=O)CC2)c1.
What is the InChIKey of 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide?
The InChIKey is PGDLKHLFPJPGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-34-20-5-2-4-17(12-20)16-30(10-3-11-31)24(33)29-21-7-6-18(19-14-27-28-15-19)13-22(21)35-25(8-9-25)23(26)32/h2,4-7,12-15,31H,3,8-11,16H2,1H3,(H2,26,32)(H,27,28)(H,29,33).
What are the key properties of 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide?
1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 2.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 68567235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).