N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

C26H32N6O2 — CID 156779416

IUPACN-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CC1)C1CC1
InChIInChI=1S/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t24-/m0/s1
InChIKeyPXIJZVHFBHBXLI-DEOSSOPVSA-N
MW460.58 g/mol
LogP4.08
Rot. Bonds9

About N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (PubChem CID 156779416) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
PubChem CID156779416
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC NameN-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CC1)C1CC1
InChIInChI=1S/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t24-/m0/s1
InChIKeyPXIJZVHFBHBXLI-DEOSSOPVSA-N
XLogP4.08
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide (CID 156779416) is N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)n[nH]c2C)cc1)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is PXIJZVHFBHBXLI-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-4-32-21(13-14-27-32)25(33)29-24(23(18-5-6-18)19-7-8-19)26(34)28-20-11-9-17(10-12-20)22-15(2)30-31-16(22)3/h9-14,18-19,23-24H,4-8H2,1-3H3,(H,28,34)(H,29,33)(H,30,31)/t24-/m0/s1.
What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide?
N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1,1-dicyclopropyl-3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 156779416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).