N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide

About N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide (PubChem CID 118473237) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name	N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide
PubChem CID	118473237
Molecular Formula	C28H34N4O4
Molecular Weight	490.60 g/mol
Exact Mass	490.26
IUPAC Name	N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide
SMILES	C[C@H](NC(=O)c1cnn(CCO)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1
InChI	InChI=1S/C28H34N4O4/c1-20(30-28(34)23-16-29-32(17-23)14-15-33)22-4-8-26(9-5-22)36-27-12-13-31(18-27)24-6-10-25(11-7-24)35-19-21-2-3-21/h4-11,16-17,20-21,27,33H,2-3,12-15,18-19H2,1H3,(H,30,34)/t20-,27+/m0/s1
InChIKey	SKJBOHRMQFKHDA-CCLHPLFOSA-N
XLogP	3.81
TPSA	88.85 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide (CID 118473237) is N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(CCO)c1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide?

The InChIKey is SKJBOHRMQFKHDA-CCLHPLFOSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-20(30-28(34)23-16-29-32(17-23)14-15-33)22-4-8-26(9-5-22)36-27-12-13-31(18-27)24-6-10-25(11-7-24)35-19-21-2-3-21/h4-11,16-17,20-21,27,33H,2-3,12-15,18-19H2,1H3,(H,30,34)/t20-,27+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide?

N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-(2-hydroxyethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 118473237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).