cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid

C22H26N4O3 — CID 118304410

IUPACcyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2N(CC2CC2)C(=O)O)c1
InChIInChI=1S/C22H26N4O3/c27-21(24-18-10-23-25(13-18)11-14-4-5-14)17-3-1-2-16(8-17)19-9-20(19)26(22(28)29)12-15-6-7-15/h1-3,8,10,13-15,19-20H,4-7,9,11-12H2,(H,24,27)(H,28,29)/t19-,20+/m0/s1
InChIKeyNOOGXUMKRULXFU-VQTJNVASSA-N
MW394.48 g/mol
LogP3.79
Rot. Bonds8

About cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid

cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid (PubChem CID 118304410) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid.

Molecular Properties

Compound Namecyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
PubChem CID118304410
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namecyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
SMILESO=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2N(CC2CC2)C(=O)O)c1
InChIInChI=1S/C22H26N4O3/c27-21(24-18-10-23-25(13-18)11-14-4-5-14)17-3-1-2-16(8-17)19-9-20(19)26(22(28)29)12-15-6-7-15/h1-3,8,10,13-15,19-20H,4-7,9,11-12H2,(H,24,27)(H,28,29)/t19-,20+/m0/s1
InChIKeyNOOGXUMKRULXFU-VQTJNVASSA-N
XLogP3.79
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminocyclopropyl)-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 118304860
[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
cyclopropylmethyl-[2-[3-(oxan-4-ylcarbamoyl)phenyl]cyclopropyl]carbamic acid
CID 118304983
N-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 95749448
cyclopropylmethyl-[2-[4-(1H-pyrazole-4-carbonylamino)phenyl]cyclopropyl]carbamic acid
CID 90214357
4-bromo-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 95749420
cyclopropylmethyl-[(1R,2S)-2-[4-[(4-methylbenzoyl)amino]phenyl]cyclopropyl]carbamic acid
CID 90214048
tert-butyl N-(cyclopropylmethyl)-N-[(1R,2S)-2-[3-[(4-pyrimidin-2-ylphenyl)carbamoyl]phenyl]cyclopropyl]carbamate
CID 131743704
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid?
The IUPAC name of cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid (CID 118304410) is cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid.
What is the SMILES notation for cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid?
The canonical SMILES for cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid is O=C(Nc1cnn(CC2CC2)c1)c1cccc([C@@H]2C[C@H]2N(CC2CC2)C(=O)O)c1.
What is the InChIKey of cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid?
The InChIKey is NOOGXUMKRULXFU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(24-18-10-23-25(13-18)11-14-4-5-14)17-3-1-2-16(8-17)19-9-20(19)26(22(28)29)12-15-6-7-15/h1-3,8,10,13-15,19-20H,4-7,9,11-12H2,(H,24,27)(H,28,29)/t19-,20+/m0/s1.
What are the key properties of cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid?
cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid has a molecular weight of 394.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl-[(1R,2S)-2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid is sourced from PubChem (CID 118304410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).