(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C21H30ClN5O2 — CID 120933666

IUPAC(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(=O)N(Cc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1)C(C)C.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-14(2)26(15(3)27)12-16-5-7-18(8-6-16)24-21(28)20-11-22-10-19(20)17-9-23-25(4)13-17;/h5-9,13-14,19-20,22H,10-12H2,1-4H3,(H,24,28);1H/t19-,20+;/m1./s1
InChIKeyFHULMTVRAWLENY-FDOHDBATSA-N
MW419.96 g/mol
LogP2.54
Rot. Bonds6

About (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120933666) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120933666
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Name(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCC(=O)N(Cc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1)C(C)C.Cl
InChIInChI=1S/C21H29N5O2.ClH/c1-14(2)26(15(3)27)12-16-5-7-18(8-6-16)24-21(28)20-11-22-10-19(20)17-9-23-25(4)13-17;/h5-9,13-14,19-20,22H,10-12H2,1-4H3,(H,24,28);1H/t19-,20+;/m1./s1
InChIKeyFHULMTVRAWLENY-FDOHDBATSA-N
XLogP2.54
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936405
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(propylsulfonylamino)phenyl]pyrrolidine-3-carboxamide
CID 120928327
(3R,4S)-N-[4-(2,2-difluoroethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935833
(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933779
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120933666) is (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CC(=O)N(Cc1ccc(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1)C(C)C.Cl.
What is the InChIKey of (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is FHULMTVRAWLENY-FDOHDBATSA-N. The full InChI is InChI=1S/C21H29N5O2.ClH/c1-14(2)26(15(3)27)12-16-5-7-18(8-6-16)24-21(28)20-11-22-10-19(20)17-9-23-25(4)13-17;/h5-9,13-14,19-20,22H,10-12H2,1-4H3,(H,24,28);1H/t19-,20+;/m1./s1.
What are the key properties of (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 419.96 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-[[acetyl(propan-2-yl)amino]methyl]phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120933666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).